1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol

C42H68F3NO2 — CID 123913086

IUPAC1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol
SMILESC=C1C=C(C2CC(C(O)C=CCC3CCC(CC4CCCOCC4)C(C(F)(F)F)C3)CCC2C)C2CCC(C(CN)CCCC)CCC12
InChIInChI=1S/C42H68F3NO2/c1-4-5-10-35(27-46)32-16-18-36-29(3)23-39(37(36)19-17-32)38-26-34(14-12-28(38)2)41(47)11-6-8-30-13-15-33(40(25-30)42(43,44)45)24-31-9-7-21-48-22-20-31/h6,11,23,28,30-38,40-41,47H,3-5,7-10,12-22,24-27,46H2,1-2H3
InChIKeyUWYOEIHWWKRIKO-UHFFFAOYSA-N
MW676.00 g/mol
LogP10.83
Rot. Bonds12

About 1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol

1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol (PubChem CID 123913086) has the molecular formula C42H68F3NO2 and a molecular weight of 676.00 g/mol. Its IUPAC name is 1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol.

Molecular Properties

Compound Name1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol
PubChem CID123913086
Molecular FormulaC42H68F3NO2
Molecular Weight676.00 g/mol
Exact Mass675.52
IUPAC Name1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol
SMILESC=C1C=C(C2CC(C(O)C=CCC3CCC(CC4CCCOCC4)C(C(F)(F)F)C3)CCC2C)C2CCC(C(CN)CCCC)CCC12
InChIInChI=1S/C42H68F3NO2/c1-4-5-10-35(27-46)32-16-18-36-29(3)23-39(37(36)19-17-32)38-26-34(14-12-28(38)2)41(47)11-6-8-30-13-15-33(40(25-30)42(43,44)45)24-31-9-7-21-48-22-20-31/h6,11,23,28,30-38,40-41,47H,3-5,7-10,12-22,24-27,46H2,1-2H3
InChIKeyUWYOEIHWWKRIKO-UHFFFAOYSA-N
XLogP10.83
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.00
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol?
The IUPAC name of 1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol (CID 123913086) is 1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol.
What is the SMILES notation for 1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol?
The canonical SMILES for 1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol is C=C1C=C(C2CC(C(O)C=CCC3CCC(CC4CCCOCC4)C(C(F)(F)F)C3)CCC2C)C2CCC(C(CN)CCCC)CCC12.
What is the InChIKey of 1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol?
The InChIKey is UWYOEIHWWKRIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68F3NO2/c1-4-5-10-35(27-46)32-16-18-36-29(3)23-39(37(36)19-17-32)38-26-34(14-12-28(38)2)41(47)11-6-8-30-13-15-33(40(25-30)42(43,44)45)24-31-9-7-21-48-22-20-31/h6,11,23,28,30-38,40-41,47H,3-5,7-10,12-22,24-27,46H2,1-2H3.
What are the key properties of 1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol?
1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol has a molecular weight of 676.00 g/mol, XLogP of 10.83, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol is sourced from PubChem (CID 123913086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).